cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H30N5O6P — CID 166862518

About cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166862518) has the molecular formula C24H30N5O6P and a molecular weight of 515.51 g/mol. Its IUPAC name is cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166862518
• Molecular Formula: C24H30N5O6P
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.19
• IUPAC Name: cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(NP(=O)(OCC1CCC(c2ccc3c(N)ncnn23)O1)Oc1ccccc1)C(=O)OC1CCC1
• InChI: InChI=1S/C24H30N5O6P/c1-16(24(30)34-17-8-5-9-17)28-36(31,35-18-6-3-2-4-7-18)32-14-19-10-13-22(33-19)20-11-12-21-23(25)26-15-27-29(20)21/h2-4,6-7,11-12,15-17,19,22H,5,8-10,13-14H2,1H3,(H,28,31)(H2,25,26,27)
• InChIKey: JFYAUWFZZLJZGC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 139.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166862518) is cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(NP(=O)(OCC1CCC(c2ccc3c(N)ncnn23)O1)Oc1ccccc1)C(=O)OC1CCC1.

What is the InChIKey of cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is JFYAUWFZZLJZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N5O6P/c1-16(24(30)34-17-8-5-9-17)28-36(31,35-18-6-3-2-4-7-18)32-14-19-10-13-22(33-19)20-11-12-21-23(25)26-15-27-29(20)21/h2-4,6-7,11-12,15-17,19,22H,5,8-10,13-14H2,1H3,(H,28,31)(H2,25,26,27).

What are the key properties of cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 515.51 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166862518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).